GENERAL INFO

Title: 000015394
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12470
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -270.169223003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5611 2.9364 0.0168 2.9896

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.4205 -38.8123 -37.6383 -0.5623 -0.0063 -0.0101

JOB |

Energies

Energy Value Units
SCF Done: -270.169223090 Eh
Zero-point correction 0.115513 Eh
Thermal correction to Energy 0.122757 Eh
Thermal correction to Enthalpy 0.123702 Eh
Thermal correction to Gibbs Free Energy 0.084203 Eh
Sum of electronic and zero-point Energies -270.053710 Eh
Sum of electronic and thermal Energies -270.046466 Eh
Sum of electronic and thermal Enthalpies -270.045522 Eh
Sum of electronic and thermal Free Energies -270.085020 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5557 -2.9375 0.0001 2.9896

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.3283 -38.8548 -37.6382 0.3143 0.0063 0.0045

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